Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:12 UTC |
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Update date | 2019-11-26 03:09:52 UTC |
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Primary ID | FDB014330 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione |
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Description | (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C29H44O5 |
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IUPAC name | 6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5'-one |
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InChI Identifier | InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3 |
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InChI Key | DIKWKAQBKMFLHS-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1 |
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Average Molecular Weight | 472.6567 |
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Monoisotopic Molecular Weight | 472.318874518 |
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Classification |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 3-oxosteroid
- Oxosteroid
- Steroid
- Tetrahydrofuran
- Ketone
- Cyclic ketone
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0aou-2105900000-f38393e61ebdc8919319 | Spectrum | Predicted GC-MS | (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pbi-4201294000-8cd899edfc2f5369ee06 | Spectrum | Predicted GC-MS | (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0002900000-83a550e04d002f4e3c15 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-1024900000-8af1197b014a6325b097 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000j-0179000000-7c7fe47f25e84eb81ebe | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-eeddd1513063e69d34d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-0000900000-3ba0454f3a5e4a60e881 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3009300000-6a4bbfb10032a2b42682 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0000900000-6ccc2d29be06d17857fc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0019-1009300000-37f1a9377ea48ae3e63e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bt9-0000900000-1684dfdbcccfdf9faa80 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000900000-99d2330a496f5940e6d3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0avr-0234900000-2029ea696b77ee2edaeb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-9276300000-1bfcccd9fadb6f65fcef | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35624 |
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CRC / DFC (Dictionary of Food Compounds) ID | JTP56-N:JPQ31-F |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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